2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide

C25H34N6O4S — CID 123191309

IUPAC2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3Cc4ccccc4C3)NS(C)(=O)=O)ccn2)CC1
InChIInChI=1S/C25H34N6O4S/c1-18(32)31-11-8-22(9-12-31)28-24-13-19(7-10-26-24)25(33)27-14-23(29-36(2,34)35)17-30-15-20-5-3-4-6-21(20)16-30/h3-7,10,13,22-23,29H,8-9,11-12,14-17H2,1-2H3,(H,26,28)(H,27,33)
InChIKeyJDMDTKRCYCEXEF-UHFFFAOYSA-N
MW514.65 g/mol
LogP1.17
Rot. Bonds9

About 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide

2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide (PubChem CID 123191309) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide
PubChem CID123191309
Molecular FormulaC25H34N6O4S
Molecular Weight514.65 g/mol
Exact Mass514.24
IUPAC Name2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3Cc4ccccc4C3)NS(C)(=O)=O)ccn2)CC1
InChIInChI=1S/C25H34N6O4S/c1-18(32)31-11-8-22(9-12-31)28-24-13-19(7-10-26-24)25(33)27-14-23(29-36(2,34)35)17-30-15-20-5-3-4-6-21(20)16-30/h3-7,10,13,22-23,29H,8-9,11-12,14-17H2,1-2H3,(H,26,28)(H,27,33)
InChIKeyJDMDTKRCYCEXEF-UHFFFAOYSA-N
XLogP1.17
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylsulfanylamino)propyl]pyridine-4-carboxamide
CID 139296960
2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide
CID 90245998
2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
CID 118934914
2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 144655479
2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
CID 123405582
6-[(1-acetylpiperidin-4-yl)amino]-N-[2-amino-3-(1,3-dihydroisoindol-2-yl)propyl]pyrimidine-4-carboxamide
CID 123753840
2-[(1-acetylpiperidin-4-yl)amino]-N-(3,5,10,10a-tetrahydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-2-ylmethyl)pyridine-4-carboxamide
CID 139296941
2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane
CID 157236135
2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-4-carboxamide
CID 118553870
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-piperazin-1-ylpropyl]pyrimidine-4-carboxamide
CID 123956845
6-[(1-acetylpiperidin-4-yl)amino]-N-[2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
CID 123608891
2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
CID 123291049

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide?
The IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide (CID 123191309) is 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3Cc4ccccc4C3)NS(C)(=O)=O)ccn2)CC1.
What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide?
The InChIKey is JDMDTKRCYCEXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-18(32)31-11-8-22(9-12-31)28-24-13-19(7-10-26-24)25(33)27-14-23(29-36(2,34)35)17-30-15-20-5-3-4-6-21(20)16-30/h3-7,10,13,22-23,29H,8-9,11-12,14-17H2,1-2H3,(H,26,28)(H,27,33).
What are the key properties of 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide?
2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide has a molecular weight of 514.65 g/mol, XLogP of 1.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide is sourced from PubChem (CID 123191309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).